5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione

C8H17N3S — CID 4009641

IUPAC5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione
SMILESCCCCC1(C)NC(=S)N(C)N1
InChIInChI=1S/C8H17N3S/c1-4-5-6-8(2)9-7(12)11(3)10-8/h10H,4-6H2,1-3H3,(H,9,12)
InChIKeyXCVIFALFCYZEFY-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.22
Rot. Bonds3

About 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione

5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione (PubChem CID 4009641) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione
PubChem CID4009641
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC Name5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione
SMILESCCCCC1(C)NC(=S)N(C)N1
InChIInChI=1S/C8H17N3S/c1-4-5-6-8(2)9-7(12)11(3)10-8/h10H,4-6H2,1-3H3,(H,9,12)
InChIKeyXCVIFALFCYZEFY-UHFFFAOYSA-N
XLogP1.22
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione (CID 4009641) is 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione is CCCCC1(C)NC(=S)N(C)N1.
What is the InChIKey of 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione?
The InChIKey is XCVIFALFCYZEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-4-5-6-8(2)9-7(12)11(3)10-8/h10H,4-6H2,1-3H3,(H,9,12).
What are the key properties of 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione?
5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione has a molecular weight of 187.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,5-dimethyl-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 4009641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).